<HTML><HEAD>
<TITLE>Completeness of distance restraints</TITLE>
<LINK HREF="mailto:jurgenfd@gmail.com" REV="MADE">
</HEAD><BODY BGCOLOR="white">

<H1>AQUA program module</H1>
<H2>Completeness of distance restraints</H2>
<HR>


<P> 

AquaCompl is a program module of AQUA for checking the completeness of NOE
distance restraints. The program will show the completeness, expressed as the
percentage of observed versus expected contacts, depending on the distance,
contact class, residue, residue type, atom, and atom type. In addition, the
completeness of the stereospecific assignments is analysed.

<P>Different definitions of observable atoms can be chosen. The expected
contacts are determined on the basis of a single structure or ensemble of
structures.</P>

<P> If the allowed distance between atoms is increased, the number of expected
contacts will also increase. This maximum distance may be supplied by the user
as a parameter of the program. In general, contacts up to about 5.5 Angstrom
should be observable in a NOESY type NMR experiment.</P>


<P>
The completeness check and its application to a large set of structures is
described in:
<UL>
<LI>
J.F. Doreleijers, M.L. Raves, J.A.C. Rullmann & R. Kaptein.
"Completeness of NOEs in proteins: a statistical analysis of NMR data"
<I>J. Biomol. NMR</I> (1999) <B>14</B>, 123-132.
</LI>
</UL>



<HR>


<P>
<STRONG>NOTES</STRONG></P>

<UL>

<LI>The script '<A HREF="complchk.html">complchk</A>' can be used to run
AquaCompl, including the necessary preparatory steps.

<LI>Alternatively, the completeness check can be performed by the AQUA <A
HREF="../server/.">server</A>.

<LI>More documentation is available on the <A
HREF="compl_method.html">methods</A> and the <A
HREF="compl_output.html">output</A> of the program module AquaCompl. </UL>

<HR>

<P>Contact the <A HREF="mailto:jurgenfd@gmail.com">author</A>
for help, when required.</P>
</BODY></HTML>
